56608514 -OEChem-03192402163D 12 11 0 0 0 0 0 0 0999 V2000 -2.7810 -0.9529 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 1.2584 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -1.2322 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -0.4615 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 0.3861 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9068 0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 -1.5374 0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0 0.3453 1.4611 0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.7128 -0.6459 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 0.6684 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 2 3 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 M ISO 2 9 2 10 2 M END > 56608514 > 0.4 > 1 2 > 12 1 -0.65 10 0.15 11 0.5 12 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.14 6 -0.14 7 0.71 8 0.71 9 0.15 > 2 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 7 anion 3 2 4 8 anion > 8 > 0 > 0 > 0 > 1 > 2 > 1 > 1 > 035FC70200000001 > 13.5616 > 30.561 > 12932764 1 17489581290070059078 14325111 11 18410575080405041379 14390081 3 18413387661330019904 15310529 11 18343580758930102023 19973954 147 18411139112685368772 21040471 1 18410575128003213442 23552423 10 18261395507433256746 29004967 10 18333454257007070648 3248919 1 18409439276271998162 5460574 1 9223237346680379746 > 141.16 4.36 1.14 0.56 0.06 0.01 0 0.04 0 -0.01 0 0 0 0 > 272.218 > 85.2 > 2 5 10 $$$$